PUBCHEM-ZINC03869386

MMsINC code: MMs03078509

• Type: Neutral
• Formula: C₁₄H₁₈N₅O₁₁P
• SMILES: P(OCC1OC(n2c3ncnc(NC(CC(O)=O)C(O)=O)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6-,9+,10+,13+/m0/s1

Potential Energy
Epot(MMFF94)=34.3797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.296 g/mol
• logS: -0.69944
• SlogP: -3.0801
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578431
• Sterimol/B1: 2.10324
• Sterimol/B2: 3.16028
• Sterimol/B3: 5.38586
• Sterimol/B4: 8.3306
• Sterimol/L: 17.6107

Surface and Volume Properties

• Accessible surface: 678.321
• Positive charged surface: 435.643
• Negative charged surface: 242.679
• Volume: 351
• Hydrophobic surface: 179.906
• Hydrophilic surface: 498.415

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0